CID 16787723

1-(pyridin-2-yl)-5-(trifluoromethyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C10H6F3N3O2
SMILES
C1=CC=NC(=C1)N2C(=C(C=N2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C10H6F3N3O2/c11-10(12,13)8-6(9(17)18)5-15-16(8)7-3-1-2-4-14-7/h1-5H,(H,17,18)
InChIKey
ZQXVRORVHVWEMM-UHFFFAOYSA-N
Compound name
1-pyridin-2-yl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

257.0412 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.04848 150.2
[M+Na]+ 280.03042 160.3
[M-H]- 256.03392 148.7
[M+NH4]+ 275.07502 164.0
[M+K]+ 296.00436 156.2
[M+H-H2O]+ 240.03846 139.6
[M+HCOO]- 302.03940 166.0
[M+CH3COO]- 316.05505 189.8
[M+Na-2H]- 278.01587 153.8
[M]+ 257.04065 146.7
[M]- 257.04175 146.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe